有机给受体混合堆积分子晶体的电荷传输性质的理论研究

项目名称： 有机给受体混合堆积分子晶体的电荷传输性质的理论研究

项目编号： No.21473043

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 朱凌云

作者单位： 国家纳米科学中心

项目金额： 85万元

中文摘要： 有机给受体交替堆积分子晶体作为一类具有巨大潜在价值的有机电子学材料，它的电荷传输性质（尤其是电子与空穴传输的平衡性）还缺乏全面的理解。相对于单组分有机分子半导体，给受体交替堆积的双组分晶体中出现超交换传输机制和给受体分子间（部分）电荷转移的新情况，这将严重影响对电子耦合、外部重组能、以及非局域电声子耦合等电荷传输参数的估算。本项目拟发展和应用可靠计算上述电荷传输参数的新方法，系统研究不同给受体强度、给受体比例以及温度对该类体系的电荷传输性质的影响，从而理解和构建给受体分子结构与晶体电荷传输性能之间的微观关系，为实验理性设计合成新的高性能的（特别是双极性的）电荷传输材料提供指导帮助。

中文关键词： 电荷传输；交替堆积；电子耦合；电声子耦合；双极材料

英文摘要： Organic donor-acceptor (D-A) mixed-stack molecular crystals represent a class of systems with high potential in organic electronics. However, their charge-transport properties (in particular, the balance between electron and hole transport) are not fully understood yet. With respect to single-component organic semiconductors, binary D-A mixed-stack crystals present super-exchange transport mechanisms along the mixed-stack direction and (partial) charge transfer from donor to acceptor molecules; this should much affect estimation of the charge-transport parameters, such as electronic couplings, external reorganization energies, and nonlocal electron-phonon couplings. This project aims to develop and apply new computational methodologies to reliably characterize the above charge-transport parameters in organic D-A mixed-stack crystals. In order to understand and make a microscopic relationship between molecular structures and charge-transport performances, we will systematically investigate the impact of different strengths of electron donor and acceptor, donor versus acceptor ratios, and temperatures on the charge-transport properties in this class of systems. This is expected to be helpful for experimentalists to rationally design and synthetize new high-performance (especially, ambipolar) charge-transport materials.

英文关键词： charge-transport;mixed-stack;electronic coupling;electron-phonon coupling;ambipolar material